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4-Nitrophenyl β-D-cellobioside

CAT: 0024-sc-206928Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-206928Size:100 mg
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CAS Number
3482-57-3

Chemical Information

4-Nitrophenyl beta-cellobioside

RN given refers to (beta)-isomer; see also (alpha)-anomer: 17400-77-0

CAS Number3482-57-3
PubChem CID165125
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC18H25NO13
Molecular Weight463.4
XLogP-2.6
Topological Polar Surface Area224
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity612
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1
InChIKey
IAYJZWFYUSNIPN-KFRZSCGFSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrophenyl beta-cellobioside
CAS: 3482-57-3
CID: 165125
Formula: C18H25NO13
MW: 463.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.4
XLogP3-2.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass463.13258985
Monoisotopic Mass463.13258985
Topological Polar Surface Area224 Ų
Heavy Atom Count32
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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